3-hydroxy-2-methylpropanenitrile

• ChemBase ID: 240846
• Molecular Formular: C4H7NO
• Molecular Mass: 85.10448
• Monoisotopic Mass: 85.05276385
• SMILES: N#CC(CO)C
• Canonical SMILES: CC(C#N)CO
• InChI: InChI=1S/C4H7NO/c1-4(2-5)3-6/h4,6H,3H2,1H3
• InChIKey: COZQDNPLORIALF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-methylpropanenitrile
• IUPAC Traditional name: 3-hydroxy-2-methylpropanenitrile
• Synonyms: 3-hydroxy-2-methylpropanenitrile

Database IDs

• MDL Number: MFCD11653306
• PubChem SID: 164296756
• PubChem CID: 17377

CALCULATED PROPERTIES

• Acid pKa: 14.754424
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.20264588
• LogD (pH = 7.4): -0.2026459
• Log P: -0.20264588
• Molar Refractivity: 22.5991 cm^3
• Polarizability: 8.581248 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.786

Product Information

• Purity: 95%